| Cite this article as: Wang Kang-Qiang,Wang Jian-Xia,Li Zhi-Ling,Cao Qing-Hua. The influence of the synergistic effect of vacancy defects and Cr3+ on the photocatalytic properties of Cu2O [J]. J. At. Mol. Phys.(原子与分子物理学报), 2026, 43: 051007 (in Chinese) |
| The influence of the synergistic effect of vacancy defects and Cr3+ on the photocatalytic properties of Cu2O |
| Hits 222 Download times 4 Received:May 21, 2025 Revised:June 13, 2025 |
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| DOI
10.19855/j.1000-0364.2026.051007 |
| Key Words
First-principles calculation vacancy defect Cu2O photocatalysis Cr3+ doping |
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| Abstract
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| Based on the first principle method, four models of point vacancy defects and Cr3+ doped Cu2O materials were designed and optimized by density functional theory, aiming to study the influence of different element defects and Cr3+ doping on the photocatalytic properties of Cu2O materials. Through the calculation and research of crystal structure configuration, electronic structure, dielectric function and light absorption spectrum, it was found that two Cr3+ far neighbor doped Cu2O formed obvious peaks near the Fermi level, and its visible light absorption ability was significantly improved; the co-doping of copper vacancy and Cr3+ made the Cu–O bond in the system tighter, and the overall structure tended to be more stable, which was a good method to improve the stability of Cr3+ doped Cu2O materials; while under the synergistic effect of Cr3+ and oxygen vacancy co-doping, the electronic state above the Fermi level expanded, and the number of unoccupied states at the bottom of the conduction band increased, the electron transition ability was significantly enhanced, and its visible light absorption ability increased exponentially. This indicates that oxygen vacancy defects and Cr3+ can be added to Cu2O, and their synergistic effect can be used to improve the photocatalytic performance of the material, which has broad application prospects in the preparation of new photocatalysts, the removal of carbon dioxide, and the manufacture of solar cells. |
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